Work

The Lattice Kinetic Monte Carlo Simulation of Atomic Diffusion and Structural Transition for Gold

Year: 2016

Type: article

Abstract: For the kinetic simulation of metal nanoparticles, we developed a self-consistent coordination-averaged energies for Au atoms based on energy properties of gold bulk phases. The energy barrier of the atom pairing change is proposed and holds for the microscopic reversibility principle. By applying the lattice kinetic Monte Carlo simulation on gold films, we found that the atomic diffusion of Au on the Au(111) surface undergoes a late transition state with an energy barrier of about 0.2 eV and a prefactor between 40~50 Å(2)/ps. This study also investigates the structural transition from spherical to faceted gold nanoparticles upon heating. The temperatures of structural transition are in agreement with the experimental melting temperatures of gold nanoparticles with diameters ranging from 2 nm to 8 nm.

Source: Scientific Reports

DOI: 10.1038/srep33128

Authors: Xiang He, Feng Cheng, Zhao-Xu Chen

Institutions: Chinese Academy of Sciences, Nanjing Institute of Geography and Limnology, State Key Laboratory of Lake Science and Environment, Nanjing University

Language: English

Topic: nanoparticles nucleation surface interactions

Subfield: Atmospheric Science

Field: Earth and Planetary Sciences

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,690

Funders: National Natural Science Foundation of China, Government of Jiangsu Province, Natural Science Foundation of Jiangsu Province, Major Research Plan